N-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]-1-(3-fluoro-4-methoxyphenyl)ethanamine

C20H19FN2O3S — CID 119114168

IUPACN-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]-1-(3-fluoro-4-methoxyphenyl)ethanamine
SMILESCOc1ccc(C(C)NCc2csc(-c3ccc4c(c3)OCO4)n2)cc1F
InChIInChI=1S/C20H19FN2O3S/c1-12(13-3-5-17(24-2)16(21)7-13)22-9-15-10-27-20(23-15)14-4-6-18-19(8-14)26-11-25-18/h3-8,10,12,22H,9,11H2,1-2H3
InChIKeyNWPJDEFGQBXJPH-UHFFFAOYSA-N
MW386.45 g/mol
LogP4.54
Rot. Bonds6

About N-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]-1-(3-fluoro-4-methoxyphenyl)ethanamine

N-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]-1-(3-fluoro-4-methoxyphenyl)ethanamine (PubChem CID 119114168) has the molecular formula C20H19FN2O3S and a molecular weight of 386.45 g/mol. Its IUPAC name is N-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]-1-(3-fluoro-4-methoxyphenyl)ethanamine.

Molecular Properties

Compound NameN-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]-1-(3-fluoro-4-methoxyphenyl)ethanamine
PubChem CID119114168
Molecular FormulaC20H19FN2O3S
Molecular Weight386.45 g/mol
Exact Mass386.11
IUPAC NameN-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]-1-(3-fluoro-4-methoxyphenyl)ethanamine
SMILESCOc1ccc(C(C)NCc2csc(-c3ccc4c(c3)OCO4)n2)cc1F
InChIInChI=1S/C20H19FN2O3S/c1-12(13-3-5-17(24-2)16(21)7-13)22-9-15-10-27-20(23-15)14-4-6-18-19(8-14)26-11-25-18/h3-8,10,12,22H,9,11H2,1-2H3
InChIKeyNWPJDEFGQBXJPH-UHFFFAOYSA-N
XLogP4.54
TPSA52.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]-1-(3-fluoro-4-methoxyphenyl)ethanamine?
The IUPAC name of N-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]-1-(3-fluoro-4-methoxyphenyl)ethanamine (CID 119114168) is N-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]-1-(3-fluoro-4-methoxyphenyl)ethanamine.
What is the SMILES notation for N-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]-1-(3-fluoro-4-methoxyphenyl)ethanamine?
The canonical SMILES for N-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]-1-(3-fluoro-4-methoxyphenyl)ethanamine is COc1ccc(C(C)NCc2csc(-c3ccc4c(c3)OCO4)n2)cc1F.
What is the InChIKey of N-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]-1-(3-fluoro-4-methoxyphenyl)ethanamine?
The InChIKey is NWPJDEFGQBXJPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN2O3S/c1-12(13-3-5-17(24-2)16(21)7-13)22-9-15-10-27-20(23-15)14-4-6-18-19(8-14)26-11-25-18/h3-8,10,12,22H,9,11H2,1-2H3.
What are the key properties of N-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]-1-(3-fluoro-4-methoxyphenyl)ethanamine?
N-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]-1-(3-fluoro-4-methoxyphenyl)ethanamine has a molecular weight of 386.45 g/mol, XLogP of 4.54, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]-1-(3-fluoro-4-methoxyphenyl)ethanamine is sourced from PubChem (CID 119114168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).